N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide

C28H23F3N6O2 — CID 118706741

IUPACN-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-16-5-4-6-17(2)22(16)34-26(38)19-7-11-20(12-8-19)33-27-35-23(24-25(36-27)37(3)15-32-24)18-9-13-21(14-10-18)39-28(29,30)31/h4-15H,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyYOULLZPVTAURMN-UHFFFAOYSA-N
MW532.53 g/mol
LogP6.54
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide (PubChem CID 118706741) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
PubChem CID118706741
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC NameN-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-16-5-4-6-17(2)22(16)34-26(38)19-7-11-20(12-8-19)33-27-35-23(24-25(36-27)37(3)15-32-24)18-9-13-21(14-10-18)39-28(29,30)31/h4-15H,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyYOULLZPVTAURMN-UHFFFAOYSA-N
XLogP6.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide (CID 118706741) is N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The InChIKey is YOULLZPVTAURMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-16-5-4-6-17(2)22(16)34-26(38)19-7-11-20(12-8-19)33-27-35-23(24-25(36-27)37(3)15-32-24)18-9-13-21(14-10-18)39-28(29,30)31/h4-15H,1-3H3,(H,34,38)(H,33,35,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide has a molecular weight of 532.53 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).